1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine

C15H21BrF2N2O2 — CID 171178365

IUPAC1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
SMILESCOc1cc(Br)c([C@H](CC(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C15H21BrF2N2O2/c1-21-13-7-10(11(16)8-14(13)22-2)12(9-15(17)18)20-5-3-19-4-6-20/h7-8,12,15,19H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyDEUXNRAQVFLEHD-LBPRGKRZSA-N
MW379.25 g/mol
LogP3.07
Rot. Bonds6

About 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine (PubChem CID 171178365) has the molecular formula C15H21BrF2N2O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
PubChem CID171178365
Molecular FormulaC15H21BrF2N2O2
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Name1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
SMILESCOc1cc(Br)c([C@H](CC(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C15H21BrF2N2O2/c1-21-13-7-10(11(16)8-14(13)22-2)12(9-15(17)18)20-5-3-19-4-6-20/h7-8,12,15,19H,3-6,9H2,1-2H3/t12-/m0/s1
InChIKeyDEUXNRAQVFLEHD-LBPRGKRZSA-N
XLogP3.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine (CID 171178365) is 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine is COc1cc(Br)c([C@H](CC(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
The InChIKey is DEUXNRAQVFLEHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrF2N2O2/c1-21-13-7-10(11(16)8-14(13)22-2)12(9-15(17)18)20-5-3-19-4-6-20/h7-8,12,15,19H,3-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine?
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine has a molecular weight of 379.25 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171178365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).